chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate

C19H18Cl2N2O3 — CID 68674076

About chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate

chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate (PubChem CID 68674076) has the molecular formula C19H18Cl2N2O3 and a molecular weight of 393.27 g/mol. Its IUPAC name is chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate.

Molecular Properties

• Compound Name: chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
• PubChem CID: 68674076
• Molecular Formula: C19H18Cl2N2O3
• Molecular Weight: 393.27 g/mol
• Exact Mass: 392.07
• IUPAC Name: chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
• SMILES: O=C(N[C@@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@@H]12)OCCl
• InChI: InChI=1S/C19H18Cl2N2O3/c20-11-25-19(24)22-14-5-3-9-23-15-10-12(21)7-8-17(15)26-16-6-2-1-4-13(16)18(14)23/h1-2,4,6-8,10,14,18H,3,5,9,11H2,(H,22,24)/t14-,18+/m1/s1
• InChIKey: ABZQSJTWHDHDQW-KDOFPFPSSA-N
• XLogP: 5.08
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.27
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?

The IUPAC name of chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate (CID 68674076) is chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate.

What is the SMILES notation for chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?

The canonical SMILES for chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate is O=C(N[C@@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@@H]12)OCCl.

What is the InChIKey of chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?

The InChIKey is ABZQSJTWHDHDQW-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3/c20-11-25-19(24)22-14-5-3-9-23-15-10-12(21)7-8-17(15)26-16-6-2-1-4-13(16)18(14)23/h1-2,4,6-8,10,14,18H,3,5,9,11H2,(H,22,24)/t14-,18+/m1/s1.

What are the key properties of chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?

chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate has a molecular weight of 393.27 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate is sourced from PubChem (CID 68674076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).