1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C55H59FN12O6 — CID 170735854

IUPAC1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N2CCN(Cc3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)C[C@@H]2C)cc1
InChIInChI=1S/C55H59FN12O6/c1-30-26-65(27-33-6-11-39-45(20-33)64(3)63-52(39)67-15-12-46(69)59-55(67)71)16-17-66(30)53(70)35-7-4-32(5-8-35)29-73-50-48(47-31(2)43(56)23-44-42(47)25-58-62-44)40(34-9-10-34)22-41-49(50)60-54(74-38-13-18-72-19-14-38)61-51(41)68-28-36-21-37(68)24-57-36/h4-8,11,20,22-23,25,30,34,36-38,57H,9-10,12-19,21,24,26-29H2,1-3H3,(H,58,62)(H,59,69,71)/t30-,36-,37-/m0/s1
InChIKeyIFLOERSEXHAFAB-UOPCVZPCSA-N
MW1003.15 g/mol
LogP6.86
Rot. Bonds12

About 1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170735854) has the molecular formula C55H59FN12O6 and a molecular weight of 1003.15 g/mol. Its IUPAC name is 1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID170735854
Molecular FormulaC55H59FN12O6
Molecular Weight1003.15 g/mol
Exact Mass1002.47
IUPAC Name1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N2CCN(Cc3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)C[C@@H]2C)cc1
InChIInChI=1S/C55H59FN12O6/c1-30-26-65(27-33-6-11-39-45(20-33)64(3)63-52(39)67-15-12-46(69)59-55(67)71)16-17-66(30)53(70)35-7-4-32(5-8-35)29-73-50-48(47-31(2)43(56)23-44-42(47)25-58-62-44)40(34-9-10-34)22-41-49(50)60-54(74-38-13-18-72-19-14-38)61-51(41)68-28-36-21-37(68)24-57-36/h4-8,11,20,22-23,25,30,34,36-38,57H,9-10,12-19,21,24,26-29H2,1-3H3,(H,58,62)(H,59,69,71)/t30-,36-,37-/m0/s1
InChIKeyIFLOERSEXHAFAB-UOPCVZPCSA-N
XLogP6.86
TPSA188.20 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.15
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 170735854) is 1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N2CCN(Cc3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)C[C@@H]2C)cc1.
What is the InChIKey of 1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is IFLOERSEXHAFAB-UOPCVZPCSA-N. The full InChI is InChI=1S/C55H59FN12O6/c1-30-26-65(27-33-6-11-39-45(20-33)64(3)63-52(39)67-15-12-46(69)59-55(67)71)16-17-66(30)53(70)35-7-4-32(5-8-35)29-73-50-48(47-31(2)43(56)23-44-42(47)25-58-62-44)40(34-9-10-34)22-41-49(50)60-54(74-38-13-18-72-19-14-38)61-51(41)68-28-36-21-37(68)24-57-36/h4-8,11,20,22-23,25,30,34,36-38,57H,9-10,12-19,21,24,26-29H2,1-3H3,(H,58,62)(H,59,69,71)/t30-,36-,37-/m0/s1.
What are the key properties of 1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 1003.15 g/mol, XLogP of 6.86, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170735854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).