1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one

C45H51FN8O4 — CID 164875468

IUPAC1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(CN2CCN(CC3CC3)CC2=O)cc1
InChIInChI=1S/C45H51FN8O4/c1-26-37(46)18-38-36(20-48-51-38)40(26)41-34(30-8-9-30)17-35-42(49-45(58-33-10-14-56-15-11-33)50-44(35)54-23-31-16-32(54)19-47-31)43(41)57-25-29-6-4-28(5-7-29)22-53-13-12-52(24-39(53)55)21-27-2-3-27/h4-7,17-18,20,27,30-33,47H,2-3,8-16,19,21-25H2,1H3,(H,48,51)/t31-,32-/m0/s1
InChIKeySNWCSGMEUIKTOV-ACHIHNKUSA-N
MW786.95 g/mol
LogP6.24
Rot. Bonds12

About 1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one

1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one (PubChem CID 164875468) has the molecular formula C45H51FN8O4 and a molecular weight of 786.95 g/mol. Its IUPAC name is 1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one.

Molecular Properties

Compound Name1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one
PubChem CID164875468
Molecular FormulaC45H51FN8O4
Molecular Weight786.95 g/mol
Exact Mass786.40
IUPAC Name1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(CN2CCN(CC3CC3)CC2=O)cc1
InChIInChI=1S/C45H51FN8O4/c1-26-37(46)18-38-36(20-48-51-38)40(26)41-34(30-8-9-30)17-35-42(49-45(58-33-10-14-56-15-11-33)50-44(35)54-23-31-16-32(54)19-47-31)43(41)57-25-29-6-4-28(5-7-29)22-53-13-12-52(24-39(53)55)21-27-2-3-27/h4-7,17-18,20,27,30-33,47H,2-3,8-16,19,21-25H2,1H3,(H,48,51)/t31-,32-/m0/s1
InChIKeySNWCSGMEUIKTOV-ACHIHNKUSA-N
XLogP6.24
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.95
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one?
The IUPAC name of 1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one (CID 164875468) is 1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one.
What is the SMILES notation for 1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one?
The canonical SMILES for 1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(CN2CCN(CC3CC3)CC2=O)cc1.
What is the InChIKey of 1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one?
The InChIKey is SNWCSGMEUIKTOV-ACHIHNKUSA-N. The full InChI is InChI=1S/C45H51FN8O4/c1-26-37(46)18-38-36(20-48-51-38)40(26)41-34(30-8-9-30)17-35-42(49-45(58-33-10-14-56-15-11-33)50-44(35)54-23-31-16-32(54)19-47-31)43(41)57-25-29-6-4-28(5-7-29)22-53-13-12-52(24-39(53)55)21-27-2-3-27/h4-7,17-18,20,27,30-33,47H,2-3,8-16,19,21-25H2,1H3,(H,48,51)/t31-,32-/m0/s1.
What are the key properties of 1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one?
1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one has a molecular weight of 786.95 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one is sourced from PubChem (CID 164875468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).