N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine

C30H33ClFN3O5 — CID 155529359

IUPACN-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine
SMILESC[C@H]1[C@@H](OCc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C30H33ClFN3O5/c1-16-4-7-22-17(2)27(37-28-30(22)21(16)10-11-29(3,38-28)39-40-30)36-14-18-5-9-25-20(12-18)26(34-15-33-25)35-19-6-8-24(32)23(31)13-19/h5-6,8-9,12-13,15-17,21-22,27-28H,4,7,10-11,14H2,1-3H3,(H,33,34,35)/t16-,17-,21+,22+,27+,28-,29-,30-/m1/s1
InChIKeyQQAOKZUZPWAPFQ-MARNVERVSA-N
MW570.06 g/mol
LogP6.89
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine (PubChem CID 155529359) has the molecular formula C30H33ClFN3O5 and a molecular weight of 570.06 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine
PubChem CID155529359
Molecular FormulaC30H33ClFN3O5
Molecular Weight570.06 g/mol
Exact Mass569.21
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine
SMILESC[C@H]1[C@@H](OCc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C30H33ClFN3O5/c1-16-4-7-22-17(2)27(37-28-30(22)21(16)10-11-29(3,38-28)39-40-30)36-14-18-5-9-25-20(12-18)26(34-15-33-25)35-19-6-8-24(32)23(31)13-19/h5-6,8-9,12-13,15-17,21-22,27-28H,4,7,10-11,14H2,1-3H3,(H,33,34,35)/t16-,17-,21+,22+,27+,28-,29-,30-/m1/s1
InChIKeyQQAOKZUZPWAPFQ-MARNVERVSA-N
XLogP6.89
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.06
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine (CID 155529359) is N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine is C[C@H]1[C@@H](OCc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine?
The InChIKey is QQAOKZUZPWAPFQ-MARNVERVSA-N. The full InChI is InChI=1S/C30H33ClFN3O5/c1-16-4-7-22-17(2)27(37-28-30(22)21(16)10-11-29(3,38-28)39-40-30)36-14-18-5-9-25-20(12-18)26(34-15-33-25)35-19-6-8-24(32)23(31)13-19/h5-6,8-9,12-13,15-17,21-22,27-28H,4,7,10-11,14H2,1-3H3,(H,33,34,35)/t16-,17-,21+,22+,27+,28-,29-,30-/m1/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine has a molecular weight of 570.06 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]quinazolin-4-amine is sourced from PubChem (CID 155529359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).